methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol

C24H34N2O6 — CID 68622500

IUPACmethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.OCC(O)CO
InChIInChI=1S/C21H26N2O3.C3H8O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;4-1-3(6)2-5/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;3-6H,1-2H2/t18-,20+,21+;/m1./s1
InChIKeyKVPLLOXCAILYFT-YAFGAGFVSA-N
MW446.54 g/mol
LogP1.28
Rot. Bonds4

About methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol

methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol (PubChem CID 68622500) has the molecular formula C24H34N2O6 and a molecular weight of 446.54 g/mol. Its IUPAC name is methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol.

Molecular Properties

Compound Namemethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol
PubChem CID68622500
Molecular FormulaC24H34N2O6
Molecular Weight446.54 g/mol
Exact Mass446.24
IUPAC Namemethyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol
SMILESCC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.OCC(O)CO
InChIInChI=1S/C21H26N2O3.C3H8O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;4-1-3(6)2-5/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;3-6H,1-2H2/t18-,20+,21+;/m1./s1
InChIKeyKVPLLOXCAILYFT-YAFGAGFVSA-N
XLogP1.28
TPSA115.39 Ų
H-Bond Donors4
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500446.54
LogP ≤ 51.28
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 108

Analyze methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol with MolForge

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Frequently Asked Questions

What is the IUPAC name of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol?
The IUPAC name of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol (CID 68622500) is methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol.
What is the SMILES notation for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol?
The canonical SMILES for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol is CC[C@]12CCCN3CCc4c(n(c5ccccc45)[C@@](O)(C(=O)OC)C1)[C@@H]32.OCC(O)CO.
What is the InChIKey of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol?
The InChIKey is KVPLLOXCAILYFT-YAFGAGFVSA-N. The full InChI is InChI=1S/C21H26N2O3.C3H8O3/c1-3-20-10-6-11-22-12-9-15-14-7-4-5-8-16(14)23(17(15)18(20)22)21(25,13-20)19(24)26-2;4-1-3(6)2-5/h4-5,7-8,18,25H,3,6,9-13H2,1-2H3;3-6H,1-2H2/t18-,20+,21+;/m1./s1.
What are the key properties of methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol?
methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol has a molecular weight of 446.54 g/mol, XLogP of 1.28, 4 rotatable bonds, 4 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (15S,17S,19S)-15-ethyl-17-hydroxy-1,11-diazapentacyclo[9.6.2.02,7.08,18.015,19]nonadeca-2,4,6,8(18)-tetraene-17-carboxylate;propane-1,2,3-triol is sourced from PubChem (CID 68622500), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).